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Full-Text Articles in Physical Sciences and Mathematics
Relative Energy Comparison For Various Water Clusters Using Mp2, Df-Mp2, And Ccsd(T):Mp2 Methods, Qihang Wang
Relative Energy Comparison For Various Water Clusters Using Mp2, Df-Mp2, And Ccsd(T):Mp2 Methods, Qihang Wang
Honors Theses
The study of water clusters is an important area of research in many disciplines, such as biology, physical chemistry, and environmental studies. However, due to the difficulty in studying larger water clusters, such as clathrate hydrates, it is beneficial to obtain accurate descriptions of smaller water clusters to use as models for larger systems via computational methods. By starting with small water clusters, such as (H2O)6, and moving into larger systems it is possible to build up data on various water structures that can determine the energetics of the various geometries within a certain number of water molecules. …
Raman Spectroscopic And Quantum Chemical Investigation Of The Effects Of Tri-Methylamine N-Oxide (Tmao) On Hydrated Urea, Hydrated Guanidinium, And Hydrogen Bonded Networks, Genevieve Verville
Raman Spectroscopic And Quantum Chemical Investigation Of The Effects Of Tri-Methylamine N-Oxide (Tmao) On Hydrated Urea, Hydrated Guanidinium, And Hydrogen Bonded Networks, Genevieve Verville
Honors Theses
Trimethylamine N-Oxide (TMAO), guanidinium, and urea are three important
osmolytes with their main significance to the biophysical field being in how they
uniquely interact with proteins. TMAO is known to stabilize and counteract the
destabilizing effects of both urea and guanidinium. The exact mechanisms by which
TMAO stabilizes and both guanidinium and urea destabilize folded proteins continue
to be debated in the literature. Some studies suggest that solvent interactions do not
play a large role in TMAO’s stabilizing effects and therefore advocate direct
stabilization, whereas others suggest that TMAO counteracts denaturation primarily
through an indirect effect of strong solvent interactions. …